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PUBCHEM-ZINC05113505

 MMsINC code: MMs03201756
Type: Neutral
Formula: C5H13N3O2
SMILES:   OC(=O)NCCNCCN
InChI:   InChI=1/C5H13N3O2/c6-1-2-7-3-4-8-5(9)10/h7-8H,1-4,6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.178 g/mol  logS: 1.1141  SlogP: -1.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314509  Sterimol/B1: 2.38101  Sterimol/B2: 2.45667  Sterimol/B3: 2.62429
  Sterimol/B4: 3.17132  Sterimol/L: 13.9295 
 
 Surface and Volume Properties
  Accessible surface: 366.213  Positive charged surface: 292.375  Negative charged surface: 73.8381  Volume: 145.625
  Hydrophobic surface: 153.63  Hydrophilic surface: 212.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03201757
PUBCHEM-ZINC05113505